Confinement effects for ionic carriers in SrTiO3 ultrathin films: first-principles calculations of oxygen vacancies

被引：15

作者：

Kotomin, E. A. ^{[1
,2
]}

Alexandrov, V. ^{[1
,3
,4
]}

Gryaznov, D. ^{[1
,2
]}

Evarestov, R. A. ^{[5
]}

Maier, J. ^{[1
]}

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

[2] Univ Latvia, Inst Solid State Phys, LV-1063 Riga, Latvia

[3] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA

[4] Univ Calif Davis, NEAT ORU, Davis, CA 95616 USA

[5] St Petersburg State Univ, Dept Quantum Chem, Stary Peterhof 198504, Russia

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2011年 / 13卷 / 03期

关键词：

SPACE-CHARGE; AB-INITIO; NANOIONICS; SURFACE; PBTIO3; BULK;

D O I：

10.1039/c0cp01060j

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

One-dimensional confinement effects are modelled within the hybrid HF-DFT LCAO approach considering neutral and single-charged oxygen vacancies in SrTiO3 ultrathin films. The calculations reveal that confinement effects are surprisingly short-range in this partly covalent perovskite; already for film thickness of 2-3 nm (and we believe, similar size nanoparticles) only the surface-plane defect properties differ from those in the bulk. This includes a pronounced decrease of the defect formation energy (by similar to 1 eV), a much deeper defect band level and a noticeable change in the electronic density redistribution at the near-surface vacancy site with respect to that in the bulk. The results also show that the size effect pertains to the interactions between the oxygen vacancy and two neighboring titanium atoms and orientation (parallel or perpendicular to the surface) of the Ti-V-O-Ti complex. In particular, we predict considerable oxygen vacancy segregation towards the surface.

引用

页码：923 / 926

页数：4

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